2-(2-chlorophenyl)-N-[8-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide

C40H36Cl2N4O2 — CID 5201132

About 2-(2-chlorophenyl)-N-[8-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide

2-(2-chlorophenyl)-N-[8-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide (PubChem CID 5201132) has the molecular formula C40H36Cl2N4O2 and a molecular weight of 675.66 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-[8-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-(2-chlorophenyl)-N-[8-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide
• PubChem CID: 5201132
• Molecular Formula: C40H36Cl2N4O2
• Molecular Weight: 675.66 g/mol
• Exact Mass: 674.22
• IUPAC Name: 2-(2-chlorophenyl)-N-[8-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide
• SMILES: O=C(NCCCCCCCCNC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)c1cc(-c2ccccc2Cl)nc2ccccc12
• InChI: InChI=1S/C40H36Cl2N4O2/c41-33-19-9-5-17-29(33)37-25-31(27-15-7-11-21-35(27)45-37)39(47)43-23-13-3-1-2-4-14-24-44-40(48)32-26-38(30-18-6-10-20-34(30)42)46-36-22-12-8-16-28(32)36/h5-12,15-22,25-26H,1-4,13-14,23-24H2,(H,43,47)(H,44,48)
• InChIKey: ROOGVGBSPDDCHZ-UHFFFAOYSA-N
• XLogP: 9.92
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.66
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N-[8-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide?

The IUPAC name of 2-(2-chlorophenyl)-N-[8-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide (CID 5201132) is 2-(2-chlorophenyl)-N-[8-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide.

What is the SMILES notation for 2-(2-chlorophenyl)-N-[8-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide?

The canonical SMILES for 2-(2-chlorophenyl)-N-[8-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide is O=C(NCCCCCCCCNC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)c1cc(-c2ccccc2Cl)nc2ccccc12.

What is the InChIKey of 2-(2-chlorophenyl)-N-[8-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide?

The InChIKey is ROOGVGBSPDDCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36Cl2N4O2/c41-33-19-9-5-17-29(33)37-25-31(27-15-7-11-21-35(27)45-37)39(47)43-23-13-3-1-2-4-14-24-44-40(48)32-26-38(30-18-6-10-20-34(30)42)46-36-22-12-8-16-28(32)36/h5-12,15-22,25-26H,1-4,13-14,23-24H2,(H,43,47)(H,44,48).

What are the key properties of 2-(2-chlorophenyl)-N-[8-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide?

2-(2-chlorophenyl)-N-[8-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide has a molecular weight of 675.66 g/mol, XLogP of 9.92, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenyl)-N-[8-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide is sourced from PubChem (CID 5201132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).